mdtraj.formats.XYZTrajectoryFile¶
-
class
mdtraj.formats.
XYZTrajectoryFile
(filename, mode='r', force_overwrite=True)¶ Interface for reading and writing to xyz files.
This is a file-like object, that both reading or writing depending on the mode flag. It implements the context manager protocol, so you can also use it with the python ‘with’ statement.
- Parameters
- filenamestr
The filename to open. A path to a file on disk.
- mode{‘r’, ‘w’}
The mode in which to open the file, either ‘r’ for read or ‘w’ for write.
- force_overwritebool
If opened in write mode, and a file by the name of filename already exists on disk, should we overwrite it?
Methods
close
(self)Close the xyz file.
read
(self[, n_frames, stride, atom_indices])Read data from a xyz file.
read_as_traj
(self, topology[, n_frames, …])Read a trajectory from a XYZ file
seek
(self, offset[, whence])Move to a new file position.
tell
(self)Current file position.
write
(self, xyz[, types])Write one or more frames of data to a xyz file.
-
__init__
(self, filename, mode='r', force_overwrite=True)¶ Open a xyz file for reading/writing.
Methods
__init__
(self, filename[, mode, force_overwrite])Open a xyz file for reading/writing.
close
(self)Close the xyz file.
read
(self[, n_frames, stride, atom_indices])Read data from a xyz file.
read_as_traj
(self, topology[, n_frames, …])Read a trajectory from a XYZ file
seek
(self, offset[, whence])Move to a new file position.
tell
(self)Current file position.
write
(self, xyz[, types])Write one or more frames of data to a xyz file.
Attributes
distance_unit